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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.757640 |
| Energy at 298.15K | -871.765422 |
| HF Energy | -871.400727 |
| Nuclear repulsion energy | 192.701472 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2295 | 2143 | 168.02 | |||
| 2 | A1 | 2285 | 2134 | 29.89 | |||
| 3 | A1 | 2261 | 2111 | 99.57 | |||
| 4 | A1 | 987 | 921 | 83.18 | |||
| 5 | A1 | 964 | 900 | 20.70 | |||
| 6 | A1 | 932 | 870 | 215.20 | |||
| 7 | A1 | 588 | 549 | 10.38 | |||
| 8 | A1 | 402 | 376 | 1.00 | |||
| 9 | A1 | 102 | 95 | 2.10 | |||
| 10 | A2 | 2290 | 2139 | 0.00 | |||
| 11 | A2 | 976 | 912 | 0.00 | |||
| 12 | A2 | 729 | 681 | 0.00 | |||
| 13 | A2 | 431 | 402 | 0.00 | |||
| 14 | A2 | 80 | 75 | 0.00 | |||
| 15 | B1 | 2295 | 2143 | 302.82 | |||
| 16 | B1 | 2271 | 2120 | 44.49 | |||
| 17 | B1 | 980 | 915 | 97.87 | |||
| 18 | B1 | 621 | 580 | 11.91 | |||
| 19 | B1 | 325 | 303 | 31.48 | |||
| 20 | B1 | 100 | 93 | 0.07 | |||
| 21 | B2 | 2294 | 2142 | 104.43 | |||
| 22 | B2 | 2279 | 2129 | 112.90 | |||
| 23 | B2 | 977 | 912 | 37.86 | |||
| 24 | B2 | 923 | 862 | 367.43 | |||
| 25 | B2 | 759 | 709 | 350.42 | |||
| 26 | B2 | 486 | 454 | 5.74 | |||
| 27 | B2 | 455 | 425 | 28.54 |
| A | B | C |
|---|---|---|
| 0.31463 | 0.06565 | 0.05755 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.885 |
| Si2 | 0.000 | 1.948 | -0.417 |
| Si3 | 0.000 | -1.948 | -0.417 |
| H4 | 1.198 | 0.000 | 1.759 |
| H5 | -1.198 | 0.000 | 1.759 |
| H6 | 0.000 | 3.153 | 0.439 |
| H7 | 0.000 | -3.153 | 0.439 |
| H8 | 1.200 | 1.978 | -1.280 |
| H9 | -1.200 | 1.978 | -1.280 |
| H10 | -1.200 | -1.978 | -1.280 |
| H11 | 1.200 | -1.978 | -1.280 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3429 | 2.3429 | 1.4822 | 1.4822 | 3.1849 | 3.1849 | 3.1694 | 3.1694 | 3.1694 | 3.1694 | Si2 | 2.3429 | 3.8952 | 3.1561 | 3.1561 | 1.4784 | 5.1722 | 1.4791 | 1.4791 | 4.1951 | 4.1951 | Si3 | 2.3429 | 3.8952 | 3.1561 | 3.1561 | 5.1722 | 1.4784 | 4.1951 | 4.1951 | 1.4791 | 1.4791 | H4 | 1.4822 | 3.1561 | 3.1561 | 2.3951 | 3.6223 | 3.6223 | 3.6264 | 4.3475 | 4.3475 | 3.6264 | H5 | 1.4822 | 3.1561 | 3.1561 | 2.3951 | 3.6223 | 3.6223 | 4.3475 | 3.6264 | 3.6264 | 4.3475 | H6 | 3.1849 | 1.4784 | 5.1722 | 3.6223 | 3.6223 | 6.3067 | 2.4036 | 2.4036 | 5.5434 | 5.5434 | H7 | 3.1849 | 5.1722 | 1.4784 | 3.6223 | 3.6223 | 6.3067 | 5.5434 | 5.5434 | 2.4036 | 2.4036 | H8 | 3.1694 | 1.4791 | 4.1951 | 3.6264 | 4.3475 | 2.4036 | 5.5434 | 2.4006 | 4.6278 | 3.9565 | H9 | 3.1694 | 1.4791 | 4.1951 | 4.3475 | 3.6264 | 2.4036 | 5.5434 | 2.4006 | 3.9565 | 4.6278 | H10 | 3.1694 | 4.1951 | 1.4791 | 4.3475 | 3.6264 | 5.5434 | 2.4036 | 4.6278 | 3.9565 | 2.4006 | H11 | 3.1694 | 4.1951 | 1.4791 | 3.6264 | 4.3475 | 5.5434 | 2.4036 | 3.9565 | 4.6278 | 2.4006 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.878 | S1 | S2 | H8 | 109.985 | |
| S1 | S2 | H9 | 109.985 | S1 | S3 | H7 | 110.878 | |
| S1 | S3 | H10 | 109.985 | S1 | S3 | H11 | 109.985 | |
| S2 | S1 | S3 | 112.465 | S2 | S1 | H4 | 109.119 | |
| S2 | S1 | H5 | 109.119 | S3 | S1 | H4 | 109.119 | |
| S3 | S1 | H5 | 109.119 | H4 | S1 | H5 | 107.788 | |
| H6 | S2 | H8 | 108.724 | H6 | S2 | H9 | 108.724 | |
| H7 | S3 | H10 | 108.724 | H7 | S3 | H11 | 108.724 | |
| H8 | S2 | H9 | 108.493 | H10 | S3 | H11 | 108.493 |